(3S)-3-prop-2-ynyloxepan-2-one

C9H12O2 — CID 129410245

IUPAC(3S)-3-prop-2-ynyloxepan-2-one
SMILESC#CC[C@@H]1CCCCOC1=O
InChIInChI=1S/C9H12O2/c1-2-5-8-6-3-4-7-11-9(8)10/h1,8H,3-7H2/t8-/m1/s1
InChIKeyQSOZTJMZPZROSY-MRVPVSSYSA-N
MW152.19 g/mol
LogP1.35
Rot. Bonds1

About (3S)-3-prop-2-ynyloxepan-2-one

(3S)-3-prop-2-ynyloxepan-2-one (PubChem CID 129410245) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3S)-3-prop-2-ynyloxepan-2-one.

Molecular Properties

Compound Name(3S)-3-prop-2-ynyloxepan-2-one
PubChem CID129410245
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3S)-3-prop-2-ynyloxepan-2-one
SMILESC#CC[C@@H]1CCCCOC1=O
InChIInChI=1S/C9H12O2/c1-2-5-8-6-3-4-7-11-9(8)10/h1,8H,3-7H2/t8-/m1/s1
InChIKeyQSOZTJMZPZROSY-MRVPVSSYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyloxepan-2-one
CID 22116783
3-[(3R)-2-oxooxepan-3-yl]propanenitrile
CID 132544604
3-(2-nitroethyl)oxepan-2-one
CID 100967975
3-prop-2-ynylazepan-2-one
CID 104679576
3-[(4-hydroxyphenyl)methyl]oxepan-2-one
CID 67500660
3-[(E)-pent-3-enyl]oxan-2-one
CID 87458260
3-butyloxan-2-one;ethane
CID 142135562
3-[(Z)-pent-2-enyl]oxan-2-one
CID 67243802
3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid
CID 174756255
3-prop-2-ynylcycloheptan-1-one
CID 14713480
3-(3-pentoxypropyl)oxan-2-one
CID 143079835
3-propyl-1-oxacyclohexadec-7-en-2-one
CID 67424934

Frequently Asked Questions

What is the IUPAC name of (3S)-3-prop-2-ynyloxepan-2-one?
The IUPAC name of (3S)-3-prop-2-ynyloxepan-2-one (CID 129410245) is (3S)-3-prop-2-ynyloxepan-2-one.
What is the SMILES notation for (3S)-3-prop-2-ynyloxepan-2-one?
The canonical SMILES for (3S)-3-prop-2-ynyloxepan-2-one is C#CC[C@@H]1CCCCOC1=O.
What is the InChIKey of (3S)-3-prop-2-ynyloxepan-2-one?
The InChIKey is QSOZTJMZPZROSY-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-5-8-6-3-4-7-11-9(8)10/h1,8H,3-7H2/t8-/m1/s1.
What are the key properties of (3S)-3-prop-2-ynyloxepan-2-one?
(3S)-3-prop-2-ynyloxepan-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-prop-2-ynyloxepan-2-one is sourced from PubChem (CID 129410245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).